Minimum magnetizability principle.

In this communication we propose and also verify through ab initio calculations a new electronic structure principle, viz. the minimum magnetizability principle (MMP), to extend the domain of applicability of the conceptual density functional theory (DFT) 1 in explaining the magnetic interactions and magnetochemistry. This principle may be stated as, “A stable configuration/conformation of a molecule or a favorable chemical process is associated with a minimum value of the magnetizability”. We also show that a soft molecule is easily polarizable and magnetizable than a hard one. Chemical reactivity parameters such as electronegativity (χ) and hardness (η) have been defined within DFT as follows: